5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile

C14H18N2O — CID 114063488

IUPAC5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile
SMILESC=CCN(CCC)c1ccc(CO)cc1C#N
InChIInChI=1S/C14H18N2O/c1-3-7-16(8-4-2)14-6-5-12(11-17)9-13(14)10-15/h3,5-6,9,17H,1,4,7-8,11H2,2H3
InChIKeyWXQGCAROGPGZES-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.45
Rot. Bonds6

About 5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile

5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile (PubChem CID 114063488) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile
PubChem CID114063488
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile
SMILESC=CCN(CCC)c1ccc(CO)cc1C#N
InChIInChI=1S/C14H18N2O/c1-3-7-16(8-4-2)14-6-5-12(11-17)9-13(14)10-15/h3,5-6,9,17H,1,4,7-8,11H2,2H3
InChIKeyWXQGCAROGPGZES-UHFFFAOYSA-N
XLogP2.45
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile?
The IUPAC name of 5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile (CID 114063488) is 5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile.
What is the SMILES notation for 5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile?
The canonical SMILES for 5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile is C=CCN(CCC)c1ccc(CO)cc1C#N.
What is the InChIKey of 5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile?
The InChIKey is WXQGCAROGPGZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-7-16(8-4-2)14-6-5-12(11-17)9-13(14)10-15/h3,5-6,9,17H,1,4,7-8,11H2,2H3.
What are the key properties of 5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile?
5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile is sourced from PubChem (CID 114063488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).